(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H20Cl2N2O3 — CID 6586799

About (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6586799) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6586799
• Molecular Formula: C25H20Cl2N2O3
• Molecular Weight: 467.35 g/mol
• Exact Mass: 466.09
• IUPAC Name: (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C25H20Cl2N2O3/c1-2-15-8-11-17(12-9-15)28-24(30)21-22(19-13-10-16(26)14-20(19)27)29(32-23(21)25(28)31)18-6-4-3-5-7-18/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m0/s1
• InChIKey: PXSBOFFPANTTHJ-VABKMULXSA-N
• XLogP: 5.61
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6586799) is (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is PXSBOFFPANTTHJ-VABKMULXSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-2-15-8-11-17(12-9-15)28-24(30)21-22(19-13-10-16(26)14-20(19)27)29(32-23(21)25(28)31)18-6-4-3-5-7-18/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m0/s1.

What are the key properties of (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 467.35 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6586799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).